2-[3-({cyclopropyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)-1H-indol-1-yl]-N-(propan-2-yl)acetamide

• ChemBase ID: 328603
• Molecular Formular: C22H29N5O
• Molecular Mass: 379.49856
• Monoisotopic Mass: 379.23721057
• SMILES: n1(cc(c2c1cccc2)CN(C1CC1)Cc1n(ccn1)C)CC(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)Cn1cc(c2c1cccc2)CN(C1CC1)Cc1nccn1C)C
• InChI: InChI=1S/C22H29N5O/c1-16(2)24-22(28)15-27-13-17(19-6-4-5-7-20(19)27)12-26(18-8-9-18)14-21-23-10-11-25(21)3/h4-7,10-11,13,16,18H,8-9,12,14-15H2,1-3H3,(H,24,28)
• InChIKey: CMBNIXMGFGEOMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-({cyclopropyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)-1H-indol-1-yl]-N-(propan-2-yl)acetamide
• IUPAC Traditional name: 2-[3-({cyclopropyl[(1-methylimidazol-2-yl)methyl]amino}methyl)indol-1-yl]-N-isopropylacetamide
• Synonyms: 2-[3-({cyclopropyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)-1H-indol-1-yl]-N-isopropylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.47799
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6657636
• LogD (pH = 7.4): 2.056579
• Log P: 2.2735906
• Molar Refractivity: 111.5571 cm^3
• Polarizability: 44.135178 Å^3
• Polar Surface Area: 55.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.15
• LOG S: -3.81
• Polar Surface Area: 55.09 Å^2
• Rotatable Bonds: 8